7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one

C21H26N4O3S — CID 53176195

IUPAC7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(C)c(=O)c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn12
InChIInChI=1S/C21H26N4O3S/c1-3-20-22-23(2)21(26)19-14-18(15-25(19)20)29(27,28)24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3
InChIKeyMTHAHMGVPRJFLP-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.24
Rot. Bonds5

About 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one

7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 53176195) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID53176195
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCCc1nn(C)c(=O)c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn12
InChIInChI=1S/C21H26N4O3S/c1-3-20-22-23(2)21(26)19-14-18(15-25(19)20)29(27,28)24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3
InChIKeyMTHAHMGVPRJFLP-UHFFFAOYSA-N
XLogP2.24
TPSA76.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one with MolForge

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Related Compounds

7-(4-benzylpiperidin-1-yl)sulfonyl-2-ethyl-4-methylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176108
4-ethyl-2-methyl-1-oxo-N-[(1S)-1-phenylethyl]pyrrolo[1,2-d][1,2,4]triazine-7-sulfonamide
CID 95103498
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 45353571
4-benzyl-1-(5-bromo-3-methyltriazol-4-yl)sulfonylpiperidine
CID 86807998
4-benzyl-1-(4-bromo-3-methylphenyl)sulfonylpiperidine
CID 7938048
4-ethyl-2-methyl-5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methyl]-1,2,4-triazol-3-one
CID 50983503
4-[3-(4-benzylpiperidin-1-yl)sulfonylphenyl]sulfonylmorpholine
CID 651778
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 26906391
5-(4-benzylpiperidin-1-yl)sulfonyl-2-chloroaniline
CID 23120376
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
4-benzyl-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 3855275
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,4-diethylpyrrolo[1,2-d][1,2,4]triazin-1-one
CID 53176234

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one (CID 53176195) is 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is CCc1nn(C)c(=O)c2cc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn12.
What is the InChIKey of 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is MTHAHMGVPRJFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-3-20-22-23(2)21(26)19-14-18(15-25(19)20)29(27,28)24-11-9-17(10-12-24)13-16-7-5-4-6-8-16/h4-8,14-15,17H,3,9-13H2,1-2H3.
What are the key properties of 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one?
7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 414.53 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperidin-1-yl)sulfonyl-4-ethyl-2-methylpyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 53176195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).